8-(2-chloropyridine-3-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C21H19ClF3N3O3 — CID 87197721

IUPAC8-(2-chloropyridine-3-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCN(C(=O)c3cccnc3Cl)CC2)CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19ClF3N3O3/c22-17-16(2-1-9-26-17)18(29)27-10-7-20(8-11-27)13-28(19(30)31-20)12-14-3-5-15(6-4-14)21(23,24)25/h1-6,9H,7-8,10-13H2
InChIKeyOJGZVJHUSAFXMB-UHFFFAOYSA-N
MW453.85 g/mol
LogP4.38
Rot. Bonds3

About 8-(2-chloropyridine-3-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-(2-chloropyridine-3-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 87197721) has the molecular formula C21H19ClF3N3O3 and a molecular weight of 453.85 g/mol. Its IUPAC name is 8-(2-chloropyridine-3-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(2-chloropyridine-3-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID87197721
Molecular FormulaC21H19ClF3N3O3
Molecular Weight453.85 g/mol
Exact Mass453.11
IUPAC Name8-(2-chloropyridine-3-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCN(C(=O)c3cccnc3Cl)CC2)CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19ClF3N3O3/c22-17-16(2-1-9-26-17)18(29)27-10-7-20(8-11-27)13-28(19(30)31-20)12-14-3-5-15(6-4-14)21(23,24)25/h1-6,9H,7-8,10-13H2
InChIKeyOJGZVJHUSAFXMB-UHFFFAOYSA-N
XLogP4.38
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-8-(2,3-difluoro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66901855
8-(2,3-dimethylbenzoyl)-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66902227
8-(3-bromobenzoyl)-3-[(4-tert-butylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66902134
(5R)-3-[(4-fluorophenyl)methyl]-7-(2-phenylbenzoyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 129459136
(5S)-3-benzyl-9-[2-(pyrrolidin-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 124977860
8-(2-hydroxybenzoyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70717698
2-[[8-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
CID 66901875
8-(2-chloropyridine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 87197789
4-[[8-(3,4-dichlorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
CID 66902239
(5R)-3-benzyl-9-[2-(morpholin-4-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 129456932
2-[2-oxo-8-(quinoxaline-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
CID 70729953
3-[[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]methyl]-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 54596830

Frequently Asked Questions

What is the IUPAC name of 8-(2-chloropyridine-3-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-(2-chloropyridine-3-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 87197721) is 8-(2-chloropyridine-3-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-(2-chloropyridine-3-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(2-chloropyridine-3-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is O=C1OC2(CCN(C(=O)c3cccnc3Cl)CC2)CN1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 8-(2-chloropyridine-3-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is OJGZVJHUSAFXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O3/c22-17-16(2-1-9-26-17)18(29)27-10-7-20(8-11-27)13-28(19(30)31-20)12-14-3-5-15(6-4-14)21(23,24)25/h1-6,9H,7-8,10-13H2.
What are the key properties of 8-(2-chloropyridine-3-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-(2-chloropyridine-3-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 453.85 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloropyridine-3-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 87197721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).